methylcyclohexane;3-methyloxane

C13H26O — CID 144617317

IUPACmethylcyclohexane;3-methyloxane
SMILESCC1CCCCC1.CC1CCCOC1
InChIInChI=1S/C7H14.C6H12O/c1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6/h7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyXNHXEQKPWWREPK-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.02
Rot. Bonds

About methylcyclohexane;3-methyloxane

methylcyclohexane;3-methyloxane (PubChem CID 144617317) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is methylcyclohexane;3-methyloxane.

Molecular Properties

Compound Namemethylcyclohexane;3-methyloxane
PubChem CID144617317
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Namemethylcyclohexane;3-methyloxane
SMILESCC1CCCCC1.CC1CCCOC1
InChIInChI=1S/C7H14.C6H12O/c1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6/h7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyXNHXEQKPWWREPK-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;(3S)-3-methyloxane;sulfane
CID 158056662
3-methyloxane;oxolane
CID 139878979
3-methyloxane;3-methyloxetane;3-methyloxolane
CID 159375413
3-methyloxane;1-methylpiperidine
CID 142590694
ethane;methylcyclohexane;oxane
CID 143182173
methylcyclobutane;methylcyclohexane;3-methyloxane;3-methyloxolane;4-methylpiperidine;3-methylpyrrolidine
CID 161332742
methane;methylcyclobutane;3-methyloxolane
CID 160852925
(3S)-3-methyloxolane
CID 7857636
cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
ethane;4-methyloxane;3-methyloxolane
CID 170734292
2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcycloheptane;methylcyclohexane;methylcyclooctane;methylcyclopentane;3-methyloxane;3-methylthiane
CID 167587597

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;3-methyloxane?
The IUPAC name of methylcyclohexane;3-methyloxane (CID 144617317) is methylcyclohexane;3-methyloxane.
What is the SMILES notation for methylcyclohexane;3-methyloxane?
The canonical SMILES for methylcyclohexane;3-methyloxane is CC1CCCCC1.CC1CCCOC1.
What is the InChIKey of methylcyclohexane;3-methyloxane?
The InChIKey is XNHXEQKPWWREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12O/c1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6/h7H,2-6H2,1H3;6H,2-5H2,1H3.
What are the key properties of methylcyclohexane;3-methyloxane?
methylcyclohexane;3-methyloxane has a molecular weight of 198.35 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;3-methyloxane is sourced from PubChem (CID 144617317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).